#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100193
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  200
_journal_page_last  206
loop_
_publ_author_name
  'Stride, J.A.'
_chemical_name_common  d-hexamethylbenzene
_chemical_formula_moiety  C6(CD3)6
_chemical_formula_sum  'C12 D18'
_chemical_formula_weight  180.38
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +x,+y,+z
  -1 -x,-y,-z
_cell_length_a  6.211(2)
_cell_length_b  6.219(3)
_cell_length_c  6.2257(19)
_cell_angle_alpha  90.00(4)
_cell_angle_beta  90.02(5)
_cell_angle_gamma  90.17(2)
_cell_volume  240.466(17)
_cell_formula_units_Z  1
_diffrn_ambient_temperature  125
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  C1 0.43326 0.38278 0.68151 0.01133 Uiso 1.0 C
  C2 0.61682 0.32033 0.56359 0.02823 Uiso 1.0 C
  C3 0.68292 0.43816 0.38074 0.00399 Uiso 1.0 C
  C4 0.35637 0.25071 0.87303 0.0152 Uiso 1.0 C
  C5 0.75184 0.13106 0.64031 0.02162 Uiso 1.0 C
  C6 0.87607 0.35584 0.24891 0.03908 Uiso 1.0 C
  D7 0.186 0.26093 0.89557 0.0698 Uiso 1.0 D
  D8 0.42472 0.30481 1.02228 0.05633 Uiso 1.0 D
  D9 0.398 0.0886 0.85071 0.04026 Uiso 1.0 D
  D10 0.74229 0.10025 0.8093 0.03802 Uiso 1.0 D
  D11 0.9196 0.15669 0.60815 0.06314 Uiso 1.0 D
  D12 0.711 -0.00779 0.54984 0.05312 Uiso 1.0 D
  D13 1.0264 0.4244 0.3059 0.07668 Uiso 1.0 D
  D14 0.85621 0.40271 0.08078 0.03899 Uiso 1.0 D
  D15 0.88495 0.17802 0.25039 0.03555 Uiso 1.0 D
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1_555 1.4115(6) N
  C1 C3 . -1_666 1.3841(6) N
  C1 C4 . 1_555 1.5239(7) N
  C2 C1 . 1_555 1.4115(6) N
  C2 C3 . 1_555 1.4142(6) N
  C2 C5 . 1_555 1.5239(7) N
  C3 C1 . -1_666 1.3841(6) N
  C3 C2 . 1_555 1.4142(6) N
  C3 C6 . 1_555 1.5424(7) N
  C4 C1 . 1_555 1.5239(7) N
  C4 D7 . 1_555 1.0695(4) N
  C4 D8 . 1_555 1.0751(4) N
  C4 D9 . 1_555 1.0508(5) N
  C5 C2 . 1_555 1.5239(7) N
  C5 D10 . 1_555 1.0710(4)  N
  C5 D11 . 1_555 1.0724(4) N
  C5 D12 . 1_555 1.0611(5) N
  C6 C3 . 1_555 1.5424(7) N
  C6 D13 . 1_555 1.0848(4) N
  C6 D14 . 1_555 1.0935(4) N
  C6 D15 . 1_555 1.1075(6) N
  D7 C4 . 1_555 1.0695(4) N
  D7 D8 . 1_555 1.7005(7) N
  D7 D9 . 1_555 1.7230(6) N
  D8 C4 . 1_555 1.0751(4) N
  D8 D7 . 1_555 1.7005(7) N
  D8 D9 . 1_555 1.7249(8) N
  D9 C4 . 1_555 1.0508(5) N
  D9 D7 . 1_555 1.7230(6) N
  D9 D8 . 1_555 1.7249(8) N
  D10 C5 . 1_555 1.0710(4)  N
  D10 D11 . 1_555 1.7037(8) N
  D10 D12 . 1_555 1.7600(7) N
  D11 C5 . 1_555 1.0724(4) N
  D11 D10 . 1_555 1.7037(8) N
  D11 D12 . 1_555 1.6877(6) N
  D12 C5 . 1_555 1.0611(5) N
  D12 D10 . 1_555 1.7600(7) N
  D12 D11 . 1_555 1.6877(6) N
  D13 C6 . 1_555 1.0848(4) N
  D13 D14 . 1_555 1.7601(8) N
  D13 D15 . 1_555 1.7975(8) N
  D14 C6 . 1_555 1.0935(4) N
  D14 D13 . 1_555 1.7601(8) N
  D14 D15 . 1_555 1.7609(9) N
  D15 C6 . 1_555 1.1075(6) N
  D15 D13 . 1_555 1.7975(8) N
  D15 D14 . 1_555 1.7609(9) N
_cod_database_code 2100193